Seyed Milad Hatamlee

Seyed Milad Hatamlee

Computational materials scientist | Molecular simulation, thermodynamics, and nanoscale transport. Research in molecular simulations, nanoconfined fluids, CO2 transport, and phase behavior.

Mechanical Behavior of MXenes

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I used molecular dynamics to investigate the mechanical response of titanium carbide and nitride MXenes, connecting atomic structure and surface termination to stiffness and failure.

Approach and findings

  • Quantified stress–strain response, Young’s modulus, fracture strain, and deformation mechanisms across eight MXene structures.
  • Examined how surface termination and oxidation alter stiffness trends between carbide and nitride variants.
  • Connected atomic-scale structural changes to mechanical response under tensile loading.

Simulation visualizations

Hatam-Lee SM, Esfandiar A, Rajabpour A. Mechanical behaviors of titanium nitride and carbide MXenes: a molecular dynamics study. Applied Surface Science, 566:150633, 2021.